Accuracy

re(ii)(h2o)6 ground state   7445 Re(II)(H2O)6 2Tg

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    #  Species Formula
  7435 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7436 ReC6(CO)3(+) (CIZNUU)C12H12O3Re
  7437 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7438 Re(VII)O4(-) (AMOGOY)O4Re
  7439 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7440 Rhenium pentacarbonyl, anionC5O5Re
  7441 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7442 Re(V)O5(-) (HEFYAS)C12H8O5Re
  7443 Re(IV)(H2O)6 d3 (Geo)H12O6Re
  7444 Re(II)(H2O)6 d5 (Geo)H12O6Re
  7445 Re(II)(H2O)6 2Tg H12O6Re
  7446 Re(II)(H2O)6H12O6Re
  7447 Re(II)(H2O)6 (Geo)H12O6Re
  7448 Re(CO)6(+) (FUZJOZ) (Geo)C6O6Re
  7449 Re(CO)6(+) (FUZJOZ)C6O6Re
  7450 Rhenium hexacarbonyl, cation (Geo)C6O6Re
  7451 Rhenium hexacarbonyl, cationC6O6Re
  7452 Rhenium(I) fluoride (Geo)FRe
  7453 Rhenium(I) fluorideFRe
  7454 Dimethyl rhenium fluorideC2H6FRe
  7455 Dimethyl rhenium fluoride (Geo)C2H6FRe


For electronic state 1,2,TG
ΔHf: 0.0 kcal/mol,     REF: Presumed ground state.
  
 SHIFT=20 MECI ALLVECS RELSCF=100 CHARGE=2 OPEN(5,6) SYM PM7
Re(II)(H2O)6 2Tg
 ROOT=1,2,TG H=0 HR=GS
 
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.40241109 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.40241109 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.40241109 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.40241109 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.40241109 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.40241109 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.96913631 +1  126.7685262 +1    0.0000000 +0     2     1     3
  H     0.96913631 +0  126.7685262 +0 -180.0000000 +0     2     1     3
  H     0.96913631 +0  126.7685262 +0    0.0000000 +0     7     1     3
  H     0.96913631 +0  126.7685262 +0  180.0000000 +0     7     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     4     1     3
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     4     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     6     1     3
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     6     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     3     1     2
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     3     1     2
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     5     1     2
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     5     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19